chempirical

2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide

C10H10F3NO2S2CAS 175276-83-2297.31 g/mol

Open in Covalent MOL file
NHSHSOOFFF
Alkyl halideSulfoneThiol

Properties

Molecular formula
C10H10F3NO2S2
Molar mass
297.31 g/mol
Exact mass
297.0105 Da
logP
2.53Crippen estimate
Polar surface area
58.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
175276-83-2
SMILES
N=C(S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIKey
MUDDTUQATCGWDY-UHFFFAOYSA-N
InChI
InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)

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Names and synonyms

2 names
  • Ethanethioamide, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
  • 2-[[3-(Trifluoromethyl)benzyl]sulfonyl]ethanethioamide

Work with 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile175276-81-057 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-844 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-944 % similar 3-(Trifluoromethyl)benzylamine2740-83-243 % similar 3-(Trifluoromethyl)benzenemethanol349-75-743 % similar 3-(Trifluoromethyl)benzyl bromide402-23-343 % similar 3-(Trifluoromethyl)benzyl chloride705-29-343 % similar 3-(3-Trifluoromethylphenyl)propanoic acid585-50-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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